material

SnBr2

ID:

mp-29862

DOI:

10.17188/1204303

Warnings: [?]
  1. Large change in b lattice parameter during relaxation.

Tags: Tin bromide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.782 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.29 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
2.539 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgF2 (mp-1249) <0 0 1> <1 1 0> -0.009 110.3
ZrO2 (mp-2858) <0 0 1> <1 1 0> -0.007 110.3
SiO2 (mp-6930) <1 0 0> <1 1 0> -0.003 110.3
GdScO3 (mp-5690) <0 1 1> <1 1 0> -0.001 110.3
TePb (mp-19717) <1 1 1> <1 0 0> -0.000 299.7
SiC (mp-7631) <0 0 1> <1 0 0> -0.000 99.9
Ag (mp-124) <1 1 0> <1 1 0> 0.000 220.5
SiC (mp-11714) <0 0 1> <1 0 0> 0.000 99.9
Au (mp-81) <1 1 0> <1 1 0> 0.001 220.5
SiC (mp-11714) <1 0 0> <1 1 0> 0.002 220.5
Cu (mp-30) <1 1 0> <1 1 0> 0.002 110.3
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.003 318.5
TiO2 (mp-390) <0 0 1> <0 1 0> 0.003 233.3
ZnO (mp-2133) <1 1 0> <1 0 0> 0.004 299.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.004 234.5
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.005 140.0
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.005 278.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.005 110.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.007 278.7
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.007 107.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.007 299.7
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.008 299.7
AlN (mp-661) <1 0 1> <1 0 1> 0.009 107.5
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.011 233.3
AlN (mp-661) <1 1 0> <1 1 0> 0.011 110.3
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.012 233.3
Al (mp-134) <1 0 0> <0 1 1> 0.012 245.4
SiC (mp-7631) <1 0 0> <0 0 1> 0.013 278.7
Cu (mp-30) <1 0 0> <0 1 0> 0.014 233.3
SiC (mp-11714) <1 1 0> <1 1 0> 0.014 110.3
TeO2 (mp-2125) <0 1 1> <0 1 1> 0.014 306.7
Ni (mp-23) <1 1 0> <0 0 1> 0.016 159.3
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.016 99.9
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.017 358.3
CdTe (mp-406) <1 1 1> <1 0 0> 0.017 299.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.019 238.9
Ni (mp-23) <1 1 1> <0 0 1> 0.019 238.9
InSb (mp-20012) <1 1 1> <1 0 0> 0.019 299.7
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.019 245.4
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.020 238.9
GaTe (mp-542812) <1 0 0> <1 1 0> 0.021 220.5
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.021 99.9
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.022 358.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.023 278.7
KP(HO2)2 (mp-23959) <1 0 0> <0 1 0> 0.023 233.3
BN (mp-984) <0 0 1> <0 0 1> 0.023 119.4
BN (mp-984) <1 1 0> <0 0 1> 0.024 199.1
KP(HO2)2 (mp-23959) <1 0 1> <0 1 0> 0.024 140.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.027 199.1
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.028 233.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
6 6 1 0 0 0
6 5 5 0 0 0
1 5 25 0 0 0
0 0 0 2 0 0
0 0 0 0 1 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
-419.8 624.4 -106.9 0 0 0
624.4 -659.9 106.3 0 0 0
-106.9 106.3 23.3 0 0 0
0 0 0 461.9 0 0
0 0 0 0 1598 0
0 0 0 0 0 255.3
Shear Modulus GV
3 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
67 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
-4.54
Poisson's Ratio
-0.50

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Br Sn_d
Final Energy/Atom
-3.2045 eV
Corrected Energy
-38.4538 eV
-38.4538 eV = -38.4538 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
2.94 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
3.00 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
4.24 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
4.30 eV
derivative discontinuity
functional
GLLB-SC
1.30 eV

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ICSD IDs
  • 411177

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)